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CHEMBRIDGE-ZINC05013508

 MMsINC code: MMs00826387
Type: Ionized
Formula: C11H15F3NO+
SMILES:   FC(F)(F)c1cc(OCCC[NH2+]C)ccc1
InChI:   InChI=1/C11H14F3NO/c1-15-6-3-7-16-10-5-2-4-9(8-10)11(12,13)14/h2,4-5,8,15H,3,6-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.241 g/mol  logS: -2.43613  SlogP: 1.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213321  Sterimol/B1: 2.39243  Sterimol/B2: 2.74341  Sterimol/B3: 3.93216
  Sterimol/B4: 4.45593  Sterimol/L: 15.8628 
 
 Surface and Volume Properties
  Accessible surface: 464.874  Positive charged surface: 291.781  Negative charged surface: 173.093  Volume: 212.625
  Hydrophobic surface: 295.375  Hydrophilic surface: 169.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00826386
CHEMBRIDGE-ZINC05013508